Materials Literature
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The crosstalk effects in single- and double-walled carbon-nanotube (SWCNT and DWCNT) bundle-interconnect architectures are investigated in this paper. Some modified equivalent-circuit models are proposed for both SWCNT and DWCNT bundles, where capacitive couplings between adjacent bundles are incorporated. These circu…
Abstract Poly(lactic acid) (PLA) is a well known biodegradable thermoplastic with excellent mechanical properties that is a product from renewable resources. However, the brittleness of PLA limits its general applications. Using epoxidized soybean oil (ESO) as a novel plasticizer of poly(lactic acid), the composite bl…
The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical parameter which was fitted to Hartree-Fock exchange energies for the noble gas atoms. We show how local approximations to exchange become relati…
Raman spectra of superconductor ${\text{NdFeAsO}}_{1\ensuremath{-}x}{\text{F}}_{x}$ $(x=0.0,0.1,0.2)$ compounds have been systematically investigated as functions of temperature and fluorine concentration. It was found that fluorine doping leads to structure disorder of insulator Nd-O layers and detectable downshift a…
Soft spheres interacting via a hard core and range of attractive and repulsive "soft-shoulder" potentials self-assemble into clusters forming a variety of mesophases. We combine a mean field theory developed from a lattice model with a level surface analysis of the periodic structures of soft-sphere aggregates to stud…
We study the decay of interface induced structural and electronic relaxation effects in epitaxial LaAlO3/SrTiO3 heterostructures. The results are based on first-principles band structure calculations for a multilayer configuration with an ultrathin LaAlO3 layer sandwiched between bulk-like SrTiO3 layers. We carry out…
${\text{Ca}}_{3}{\text{CoMnO}}_{6}$ is composed of ${\text{CoMnO}}_{6}$ chains made up of face-sharing ${\text{CoO}}_{6}$ trigonal prisms and ${\text{MnO}}_{6}$ octahedra. The structural, magnetic, and ferroelectric properties of this compound were investigated on the basis of density-functional theory calculations. $…
We present low temperature Raman measurements on Ca3Co2O6. Shell model lattice dynamics calculations were done to determine the vibrational pattern of the expected Raman modes. In the temperature window 300K to 52K the mode frequencies and the full width at half maxima (FWHM) of the modes vary in an expected fashion,…
The mechanical response of graphene nano-ribbon under tensile loading has been investigated in this paper. Lattice symmetry dependence of the elastic response is found through molecular dynamics simulation, which fits prediction from Cauchy-Born rule very well. Concurrent brittle and ductile behaviors are observed dur…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic configurations that were produced through simulations of solidification in the work of Stre…
This paper has been withdrawn by first author KM Seemann.
Predicting single-molecule magnets? Magnetic anisotropy, a property that plays a key role in single-molecule magnets (SMMs), has been analyzed by using theoretical methods. Mononuclear complexes and the dependence of the magnetic anisotropy on their geometrical and electronic structure, as well as how such mononuclear…
Diesel do nicely: The title system is a highly selective Fischer-Tropsch catalyst for the production of C(10)-C(20) hydrocarbons (diesel fuel). The C(10)-C(20) selectivity strongly depends on the mean size of the Ru nanoparticles. Nanoparticles with a mean size around 7 nm exhibit the highest C(10)-C(20) selectivity (…
Maximizing the thermoelectric figure-of-merit (ZT) is a challenge owing to the conflicting combination of material properties. We explored simultaneously enhancing the power factor and reducing the thermal conductivity through filling In in Ba-filled skutterudite (Ba(0.3)Co(4)Sb(12)). Two large ZT values of 1.33 and 1…
Abstract BACKGROUND: Functionalized graphene sheet (FGS) was recently introduced as a new nano‐sized conductive filler, but little work has yet examined the possibility of using FGS as a nanofiller in the preparation of polymer nanocomposites. In particular, there are currently no published papers that evaluate polyur…
Abstract Diesel do nicely : The title system is a highly selective Fischer–Tropsch catalyst for the production of C 10 –C 20 hydrocarbons (diesel fuel). The C 10 –C 20 selectivity strongly depends on the mean size of the Ru nanoparticles. Nanoparticles with a mean size around 7 nm exhibit the highest C 10 –C 20 select…
We have performed high-resolution soft x-ray B 1 s core-level photoemission spectroscopy of heavily boron-doped diamond films in order to study the chemical sites of doped-boron atoms and their relation to the superconducting transition temperature ( T c ). We find that B 1 s core-level spectra exhibit several fine st…
The crystallization behavior of Graphite/PB composites is studied using Differential Scanning Calorimetry. It was found that the layered graphite can affect the crystal transformation of the PB matrix in Graphite/PB composites. The transformation rate of a metastable Form II to a stable Form I becomes faster in Graphi…
In order to better understand the effect of small amount of both high-molecular-weight polyethylene (HMWPE) and low-molecular-weight polyethylene (LMWPE) on the mechanical properties and crystal morphology under the shear stress field, the dynamic packing injection molding (DPIM) was used to prepare the oriented pure…
This study examined the effects of concentrations of modifying agent (ACR), plasticizer (DOP) and vibration on cell morphology of the formed polyvinylchloride plastics. Cell morphologies were compared over the range of 2 to 6 phr of ACR and 0 to 10 phr of DOP, when other components of the formulation are the same. The…